Click on a category in the properties table for which you need a KIM Test.
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KIM Tests are robust, standardized calculations (stand-alone computer code or input files to supported simulators), uploaded by the materials research community, that couple with KIM Models to make predictions for well-defined material properties.
Cohesive energy (negative of the potential energy per atom) of a two-dimensional hexagonal crystalline layer at zero temperature under stress-free boundary conditions.
Conventional lattice parameter and basis atoms of a two-dimensional hexagonal crystalline layer at a given temperature and stress state.
No Test Results
Energy (and, optionally, forces and stresses) of a two-dimensional periodic cell of particles at zero absolute temperature with the cell and particles held fixed.
Equilibrium structure and energy of a crystal at zero temperature and applied stress. The equilibrium structure is expressed as an AFLOW prototype label and its corresponding free parameters. The equilibrium may be stable or unstable (not reported in this property). Multiple instances of this property with different free parameters may be reported for a given AFLOW prototype label, representing different stable or unstable equilibria. There is no guarantee that any instance of this property is the ground state of this system, not even when the configuration space is restricted to the specified crystal prototype label.
The reported binding potential energy is the energy required to decompose the solid into its individual constituent particles isolated from each other. This is defined as the energy of the crystal less the energies of the isolated constituent particles.
Two values are reported, the `binding-potential-energy-per-atom` is the average energy per atom in the unit cell, the `binding-potential-energy-per-formula` is the energy per chemical formula, which reflects the relative ratio of elements in the primitive unit cell of the crystal. For a crystal containing a single chemical element (regardless of structure) this is the same as the `binding-potential-energy-per-atom`, e.g. for hcp Mg the chemical formula is Mg and the 'binding-potential-energy-per-formula' is per magnesium atom (even though the hcp primitive unit cell contains two atoms). For compounds the 'binding-potential-energy-per-formula' will depend on the stoichiometric formula, e.g. for MoS_2 (AB2-type compound) the energy is per MoS_2 unit (i.e. 3 times larger than the `binding-potential-energy-per-atom` value). The reported energies are actual energies (not the negative of the energy as commonly reported), therefore these values will be negative for a crystal that is more stable than its isolated constituents.
No Test Results
Cohesive free energy of a cubic crystal at a given temperature under stress-free boundary conditions.
No Test Results
Cohesive free energy of a hexagonal crystal at a given temperature under stress-free boundary conditions.
Cohesive energy (negative of the potential energy per atom) of a cubic crystal at zero temperature under stress-free boundary conditions.
Cohesive energy (negative of the potential energy per atom) of a hexagonal crystal at zero temperature under stress-free boundary conditions.
Equilibrium structure of a crystal at a given temperature and applied stress. The equilibrium structure is expressed as an AFLOW prototype label and its corresponding free parameters representing the average positions of the constituent atoms. Multiple instances of this property with different free parameters may be reported for a given AFLOW prototype label, representing different local stable or unstable equilibria. There is no guarantee that any instance of this property represents the state of minimum Helmholtz free energy of this system, not even when the configuration space is restricted to the specified crystal prototype label.
Conventional lattice parameter and basis atom positions of a cubic crystal at a given temperature and hydrostatic pressure.
Conventional lattice parameters of a hexagonal crystal at a given temperature and stress state.
No Test Results
Conventional lattice parameters and basis atom positions of a monoclinic crystal at a given temperature and stress state.
No Test Results
Conventional lattice parameters and basis atom positions of a orthorhombic crystal at a given temperature and stress state.
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Conventional lattice parameters of a rhombohedral crystal at a given temperature and stress state.
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Conventional lattice parameters and basis atom positions of a tetragonal crystal at a given temperature and stress state.
No Test Results
Conventional lattice parameters and basis atom positions of a triclinic crystal at a given temperature and stress state.
Isothermal bulk modulus of a cubic crystal at constant temperature and hydrostatic stress.
Isothermal bulk modulus of a hexagonal crystal structure at constant temperature and stress.
Isothermal bulk modulus of a crystal at a given temperature and stress state. The bulk modulus is defined as the ratio of an infinitesimal increase in the pressure p to the resulting relative decrease of the volume, or dilatation e (where e is the trace of the infinitesimal strain tensor) at a given reference state. The structure of the crystal is expressed as an AFLOW prototype label and its corresponding free parameters representing the average positions of the constituent atoms.
The three independent isothermal classical elastic constants c11, c12 and c44, and eleven independent isothermal strain gradient elastic constants d-1-1, d-1-2, d-1-3, d-2-2, d-2-3, d-2-4, d-2-5, d-3-3, d-3-5, d-16-16 and d-16-17, for a cubic crystal at 0 K and zero stress. (The classical and strain gradient elastic constants are the 2nd derivatives of the strain energy density with respect to the Lagrangian strain and the Lagrangian strain gradient respectively.)
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The five independent isothermal classical elastic constants c11, c12, c13, c33, and c55, and twenty two independent isothermal strain gradient elastic constants d-1-1, d-6-6, d-6-7, d-6-8, d-6-9, d-6-10, d-7-7, d-8-9, d-8-10, d-9-9, d-9-10, d-10-10, d-11-11, d-11-12, d-11-13, d-12-12, d-12-13, d-13-13, d-16-16, d-16-17, d-17-17, and d-17-18, for a hexagonal simple lattice at 0 K and zero stress. The orientation of the lattice is such that the e_3 axis is perpendicular to the basal plane, and the e_2 axis passes through a vertex of the hexagon. (The classical and strain gradient elastic constants are the 2nd derivatives of the strain energy density with respect to the Lagrangian strain and the Lagrangian strain gradient respectively.)
The three independent isothermal elastic constants c11, c12 and c44 for a cubic crystal at a constant given temperature and stress. (The elastic constants are the 2nd derivatives of the strain energy density with respect to strain.)
The independent isothermal elastic constants of a crystal at a given temperature and stress state. The elastic constants are defined as the 2nd derivatives of the strain energy density with respect to the infinitesimal strain tensor. The structure of the crystal is expressed as an AFLOW prototype label and its corresponding free parameters representing the average positions of the constituent atoms.
No Test Results
Melting temperature of a cubic crystal structure at a given hydrostatic stress. This is the temperature at which the crystal and liquid are in thermal equilibrium.
Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in a fixed configuration.
No Test Results
Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration. The particle positions are allowed to change in the course of relaxation, but the periodic cell vectors are held fixed.
No Test Results
Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration. The periodic cell vectors are allowed to change in the course of relaxation, but the fractional particle positions are held fixed.
No Test Results
Energy (and, optionally, forces and stresses) of a non-orthogonal periodic cell of particles in an unrelaxed configuration and a corresponding relaxed configuration. Both the periodic cell vectors and the particle positions are allowed to change in the course of relaxation.
No Test Results
Enthalpy of mixing per atom versus concentration for a random solid solution binary alloy of species A and B at constant pressure and temperature. The enthalpy of mixing per atom is defined as the enthalpy of the binary alloy less the enthalpies of each species in the same crystal structure normalized by the number of atoms. This property is defined for the case where at zero concentration the crystal consists entirely of A atoms, and at concentration one, the crystal is entirely of species B. At each concentration the potential energy of the binary alloy is minimized.
No Test Results
Enthalpy of mixing per atom versus concentration for a random solid solution binary alloy of species A and B at constant volume and temperature. The enthalpy of mixing per atom is defined as the enthalpy of the binary alloy less the enthalpies of each species in the same crystal structure normalized by the number of atoms. This property is defined for the case where at zero concentration the crystal consists entirely of A atoms, and at concentration one, the crystal is entirely of species B. At each concentration the potential energy of the binary alloy is minimized.
Density of states of the phonon dispersion energies of a cubic crystal at given temperature and pressure.
Phonon dispersion relation for a cubic crystal at a given temperature and pressure. The dispersion relation is provided for a single wave direction. It consists of multiple branches (three for a monoatomic crystal, more for crystals with more than one basis atom per unit cell).
Linear thermal expansion coefficient of a cubic crystal structure at given temperature and pressure, calculated from (change-in-length)/(original-length)/(change-in-temperature).
Cohesive energy versus shear relation along a lattice-invariant deformation path of a cubic crystal at zero absolute temperature. The lattice-invariant shear path is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system. All primitive unit cell atomic shifts are energy minimized for each value of the shear parameter.
No Test Results
Unrelaxed cohesive energy versus shear relation along a lattice-invariant deformation path of a cubic crystal at zero absolute temperature. The lattice-invariant shear path is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system. Unit cell atomic shifts are NOT minimized for each value of the shear parameter.
Cohesive energy versus lattice constant relation for a cubic crystal at zero absolute temperature. Lattice constants are taken to correspond to the conventional cubic unit cell. Moreover, note that here the cohesive energy is defined as the *negative* of the potential energy per atom.
No Test Results
Cohesive energy and stability versus first Piola-Kirchhoff (nominal) shear stress path under stress control boundary conditions for a cubic crystal at zero absolute temperature. The applied nominal shear stress is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system.
No Test Results
Shear strain and stability versus first Piola-Kirchhoff (nominal) shear stress path under stress control boundary conditions for a cubic crystal at zero absolute temperature. The applied nominal shear stress is defined by a shearing direction and shear plane normal relative to the reference conventional crystal coordinate system.
No Test Results
Energy (and, optionally, forces) of an isolated cluster of particles at zero absolute temperature in a fixed configuration.
Energy (and, optionally, forces) of an isolated cluster of particles at zero absolute temperature in an unrelaxed configuration and a corresponding relaxed configuration.
No Test Results
The atomic mass of the element
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The unrelaxed energy of a grain boundary for a cubic bi-crystal characterized by a symmetric tilt axis and angle for zero applied loads.
No Test Results
The relaxed energy of a grain boundary for a cubic bi-crystal characterized by a symmetric tilt axis and angle for zero applied loads.
The relaxed energy versus tilt angle relation of a grain boundary for a cubic bi-crystal characterized by a symmetric tilt axis and angle for zero applied loads.
The extrinsic stacking fault (ESF) energy for a monoatomic fcc crystal at zero temperature and a specified pressure. The ESF corresponds to an ABC|BA|BC stacking, which can also be understood as a two-layer twin nucleus. Relaxation of the atomic coordinates is performed in the direction perpendicular to the fault plane.
The relaxed energy-per-area versus all possible slips lying in the (111) lattice plane defines the Gamma surface. Due to periodicity of the crystal lattice, it suffices to sample a grid of points that span a*sqrt(6)/2 and a*sqrt(2)/2 along the [112] and [-110] directions, respectively. This is achieved through a sequence of rigid displacements applied to one part of an fcc crystal relative to another on the (111) plane on a grid defined by the [112] and [-110] directions at zero temperature and a specified pressure. Following each slip displacement, a relaxation of the atomic coordinates is performed in the direction perpendicular to the slip plane to arrive at the energy-per-area.
The intrinsic stacking fault (ISF) energy for a monoatomic fcc crystal at zero temperature and a specified pressure. The ISF corresponds to a fault of the form ABC|BCA. Relaxation of the atomic coordinates is performed in the direction perpendicular to the fault plane.
The energy-per-area versus slip curve associated with a deformation twinning process in which a sequence of faults is generated by sequentially rigidly displacing one part of a monoatomic fcc crystal relative to another on a {111} plane along a <112> direction at zero temperature and a specified pressure. The following sequence of structures is traversed by the curve: ideal crystal -> intrinsic stacking fault -> two-layer twin nucleus. Each energy is computed after performing relaxation of the atomic coordinates in the direction perpendicular to the fault plane.
The relaxed unstable stacking energy (USE) for a monoatomic fcc crystal at zero temperature and a specified pressure. The USE corresponds to the energy barrier for rigidly slipping one-half of an infinite crystal relative to the other along a <112> direction (fcc partial dislocation direction). Relaxation of the atomic positions is performed perpendicular to the fault plane.
The relaxed unstable twinning energy (UTE) for a monoatomic fcc crystal at a zero temperature and a specified pressure. The UTE corresponds to the energy barrier for rigidly slipping one part of an infinite crystal on a {111} plane adjacent to a preexisting intrinsic stacking fault relative to the other part along a <112> direction (fcc partial dislocation direction). Relaxation of the atomic coordinates is performed perpendicular to the fault plane.
Surface energy fit obtained by calculating the number of broken bonds created by cleaving a crystal at a given hydrostatic stress and temperature. These are the prefactors associated with each term in the model.
A surface (free) energy of a cubic monoatomic crystal at a specified hydrostatic stress and temperature. If computed, this corresponds to the 'relaxed' surface energy found by performing an energy minimization. At zero temperature, the calculation is for the potential energy as opposed to the free energy.
The surface energy of a cubic crystal for a surface obtained from the ideal crystal structure by cleaving along a specified plane, possibly with specified step structure or adsorbates.
Dislocation core energy of a cubic crystal at zero temperature and a given stress state for a specified dislocation core cut-off radius.
The dislocation core energy is a mathematical construct designed to remove the singularity in the stress and strain fields of elasticity theory. The total strain energy is computed relative to the cohesive energy of the ideal crystal, and the core energy is the portion of this energy that is not accounted for by an elastic model. In this property, the dislocation core energy for cubic crystals at zero temperature and a given stress state is reported using three different elastic models: nonsingular, isotropic, and anisotropic. Each of these core energies is computed for a range of dislocation core cutoff radii and is given in units of energy per unit dislocation line length.
No Test Results
Unrelaxed and relaxed formation potential energies of a monovacancy in a monoatomic cubic diamond crystal with stress-free boundary conditions at zero absolute temperature.
No Test Results
Gibbs free energy of formation of a neutral monovacancy in a (possibly multispecies) infinite host crystal lattice at a specific temperature and stress state relative to a given infinite monoatomic reference lattice ('reservoir') at a possibly different temperature and stress state.
Volume change from relaxation of neighboring atoms around a neutral vacant atom site at a given stress state in a (possibly multispecies) infinite host crystal lattice at zero temperature.
Relaxed potential energy of formation of a neutral monovacancy in a (possibly multispecies) infinite host crystal lattice at zero temperature relative to a given infinite monoatomic reference lattice ('reservoir') at zero temperature.
Unrelaxed potential energy of formation of a neutral monovacancy in a (possibly multispecies) infinite host crystal lattice at zero temperature relative to a given infinite monoatomic reference lattice ('reservoir') at zero temperature.
The energy barrier that must be overcome to transition (at zero temperature and a given stress state) from the initial configuration, a relaxed infinite host crystal lattice with a neutral monovacancy (associated with a missing atom of type 'host-missing-atom-start'), to the final relaxed configuration, where the monovacancy has moved to one of the nearest neighbor lattice sites (which is originally occupied by an atom of type 'host-missing-atom-end').
Verification checks are designed to explore basic model characteristics and conformance to the KIM API standard. Results from verification checks are reported in the standardized form defined in this property definition.